GENERAL INFO

Title: /generics/BS1 Br
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69014
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: Br
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -2571.51513391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2225 -17.8116 0.0080 18.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2740 -87.6120 -21.5619 -15.6582 0.0071 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -2571.51513391 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016176 Eh
Sum of electronic and zero-point Energies -2571.515134 Eh
Sum of electronic and thermal Energies -2571.513718 Eh
Sum of electronic and thermal Enthalpies -2571.512773 Eh
Sum of electronic and thermal Free Energies -2571.531309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2225 -17.8116 0.0080 18.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2740 -87.6120 -21.5619 -15.6582 0.0071 0.0298

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